GENERAL INFO

Title: 000140028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 N 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1111.17945504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0161 -1.7943 -1.4394 2.3004

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1786 -131.4273 -153.9051 -4.5316 6.1511 -1.2530

JOB |

Energies

Energy Value Units
SCF Done: -1111.17931941 Eh
Zero-point correction 0.404306 Eh
Thermal correction to Energy 0.429260 Eh
Thermal correction to Enthalpy 0.430204 Eh
Thermal correction to Gibbs Free Energy 0.345048 Eh
Sum of electronic and zero-point Energies -1110.775013 Eh
Sum of electronic and thermal Energies -1110.750059 Eh
Sum of electronic and thermal Enthalpies -1110.749115 Eh
Sum of electronic and thermal Free Energies -1110.834271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8161 -0.1178 1.4067 2.3003

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9213 -133.1024 -154.7169 -4.5632 0.7726 -4.3812

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